MMsINC Database Search


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MMsINC code: MMs00986274

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1N(C(=O)COC1=CC(=O)N(c2c1cccc2)C)C

InChI:

InChI=1/C21H22N2O4/c1-4-26-18-12-8-7-11-17(18)23(3)21(25)14-27-19-13-20(24)22(2)16-10-6-5-9-15(16)19/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.376 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.46364	SlogP: 3.0822	Reactive groups: 0

Topological Properties
Globularity: 0.137625	Sterimol/B1: 2.07384	Sterimol/B2: 3.46694	Sterimol/B3: 6.17289
Sterimol/B4: 8.36818	Sterimol/L: 16.9698

Surface and Volume Properties
Accessible surface: 646.75	Positive charged surface: 430.783	Negative charged surface: 215.967	Volume: 354.5
Hydrophobic surface: 552.173	Hydrophilic surface: 94.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.